ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate

C37H48N2O6 — CID 177361223

IUPACethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate
SMILESC=O.CC.COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(COCc1cccc(CO)c1)C2c1cccc2[nH]ccc12.O.[H][H].[H][H]
InChIInChI=1S/C34H34N2O4.C2H6.CH2O.H2O.2H2/c1-21-28(20-40-19-23-8-5-7-22(15-23)18-37)33(27-10-6-11-29-26(27)13-14-35-29)34-30(36-21)16-24(17-31(34)38)25-9-3-4-12-32(25)39-2;2*1-2;;;/h3-15,24,33,35-37H,16-20H2,1-2H3;1-2H3;1H2;1H2;2*1H/t24-,33?;;;;;/m1...../s1
InChIKeyXDLUVTUMUNHMJC-DVHIGWEOSA-N
MW616.80 g/mol
LogP6.76
Rot. Bonds8

About ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate

ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate (PubChem CID 177361223) has the molecular formula C37H48N2O6 and a molecular weight of 616.80 g/mol. Its IUPAC name is ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate.

Molecular Properties

Compound Nameethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate
PubChem CID177361223
Molecular FormulaC37H48N2O6
Molecular Weight616.80 g/mol
Exact Mass616.35
IUPAC Nameethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate
SMILESC=O.CC.COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(COCc1cccc(CO)c1)C2c1cccc2[nH]ccc12.O.[H][H].[H][H]
InChIInChI=1S/C34H34N2O4.C2H6.CH2O.H2O.2H2/c1-21-28(20-40-19-23-8-5-7-22(15-23)18-37)33(27-10-6-11-29-26(27)13-14-35-29)34-30(36-21)16-24(17-31(34)38)25-9-3-4-12-32(25)39-2;2*1-2;;;/h3-15,24,33,35-37H,16-20H2,1-2H3;1-2H3;1H2;1H2;2*1H/t24-,33?;;;;;/m1...../s1
InChIKeyXDLUVTUMUNHMJC-DVHIGWEOSA-N
XLogP6.76
TPSA132.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate with MolForge

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Related Compounds

ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium
CID 177361322
[(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361192
methyl 4-(6-fluoro-1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361335
cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361334
1,3-oxazol-2-ylmethyl (7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 177361316
ethane;[(2E)-2-methylpenta-2,4-dienyl] (4R,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 177361295
ethyl 4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23745750
propan-2-yl 4-(2,3-dimethoxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5188209
propyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5162230
cyclopentyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4217850
[3-(difluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360937
methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325369

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate?
The IUPAC name of ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate (CID 177361223) is ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate.
What is the SMILES notation for ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate?
The canonical SMILES for ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate is C=O.CC.COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(COCc1cccc(CO)c1)C2c1cccc2[nH]ccc12.O.[H][H].[H][H].
What is the InChIKey of ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate?
The InChIKey is XDLUVTUMUNHMJC-DVHIGWEOSA-N. The full InChI is InChI=1S/C34H34N2O4.C2H6.CH2O.H2O.2H2/c1-21-28(20-40-19-23-8-5-7-22(15-23)18-37)33(27-10-6-11-29-26(27)13-14-35-29)34-30(36-21)16-24(17-31(34)38)25-9-3-4-12-32(25)39-2;2*1-2;;;/h3-15,24,33,35-37H,16-20H2,1-2H3;1-2H3;1H2;1H2;2*1H/t24-,33?;;;;;/m1...../s1.
What are the key properties of ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate?
ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate has a molecular weight of 616.80 g/mol, XLogP of 6.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate is sourced from PubChem (CID 177361223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).